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  4. A hybrid TDDFT/MM investigation of the optical properties of aminocoumarins in water and acetonitrile solution
 
research article

A hybrid TDDFT/MM investigation of the optical properties of aminocoumarins in water and acetonitrile solution

Sulpizi, M.  
•
Carloni, P.
•
Hutter, J.
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2003
Physical Chemistry Chemical Physics

We present a hybrid time-dependent d. functional/mol. mechanics (TDDFT/MM) simulation study on the optical properties of aminocoumarins in gas phase and soln. As solvation is described through a mol. approach, the effects due to the inhomogeneities of the elec. field of the solvent mols. are fully included. We focus on the ground state and first excited singlet state properties of C151, C35 and C153, three aminocoumarins for which a homogeneous set of exptl. data is available. Our approach is able to give quant. information on the red shifts in water and acetonitrile, two solvents which show different H-bonding properties. In addn., it is able to quantify the effects of chem. substituents, such as the spectral red shift due to the increased alkylation at the amino position. [on SciFinder (R)]

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Type
research article
DOI
10.1039/b305846h
Web of Science ID

WOS:000186492100009

Author(s)
Sulpizi, M.  
Carloni, P.
Hutter, J.
Rothlisberger, U.  
Date Issued

2003

Published in
Physical Chemistry Chemical Physics
Volume

5

Issue

21

Start page

4798

End page

4805

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LCBC  
Available on Infoscience
February 27, 2006
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/226200
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